[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

C24H27N7O6 — CID 5340684

IUPAC[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H27N7O6/c1-33-20-15-17(4-5-18(20)37-21(32)19-3-2-10-36-19)16-25-29-22-26-23(30-6-11-34-12-7-30)28-24(27-22)31-8-13-35-14-9-31/h2-5,10,15-16H,6-9,11-14H2,1H3,(H,26,27,28,29)/b25-16+
InChIKeySCMLBZLPRUUIEV-PCLIKHOPSA-N
MW509.52 g/mol
LogP1.81
Rot. Bonds8

About [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 5340684) has the molecular formula C24H27N7O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID5340684
Molecular FormulaC24H27N7O6
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Name[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H27N7O6/c1-33-20-15-17(4-5-18(20)37-21(32)19-3-2-10-36-19)16-25-29-22-26-23(30-6-11-34-12-7-30)28-24(27-22)31-8-13-35-14-9-31/h2-5,10,15-16H,6-9,11-14H2,1H3,(H,26,27,28,29)/b25-16+
InChIKeySCMLBZLPRUUIEV-PCLIKHOPSA-N
XLogP1.81
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4589827
[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 6018653
2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 3135110
[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate
CID 10196392
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] furan-2-carboxylate
CID 23789735
N-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5227632
2-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 156588206
[4-[(Z)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6012104
2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126200051
4-[(2Z)-2-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 9013237
[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3099495
[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 5340684) is [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is SCMLBZLPRUUIEV-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H27N7O6/c1-33-20-15-17(4-5-18(20)37-21(32)19-3-2-10-36-19)16-25-29-22-26-23(30-6-11-34-12-7-30)28-24(27-22)31-8-13-35-14-9-31/h2-5,10,15-16H,6-9,11-14H2,1H3,(H,26,27,28,29)/b25-16+.
What are the key properties of [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 509.52 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 5340684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).